Ligand |
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| Ligand Name: 1-beta-D-glucopyranosyl-5-methylpyrimidine-2,4(1H,3H)-dione | ||
| HET ID: CKB | PubChem: 15613364 | |
| DrugBank: - | ChEMBL: CHEMBL1231802 | |
| Canonical SMILES: OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)O)n1cc(C)c(=O)[nH]c1=O | ||
| Standard InChI: InChI=1S/C11H16N2O7/c1-4-2-13(11(19)12-9(4)18)10-8(17)7(16)6(15)5(3-14)20-10/h2,5-8,10,14-17H,3H2,1H3,(H,12,18,19)/t5-,6-,7+,8-,10-/m1/s1 | ||
| Molecular Formula: C11H16N2O7 | Mol. Weight: 288.25394 | Heavy Atoms: 20 |
| Charge: 0 | Is Chiral: True | logP: -3.1826 |
| HBD: 5 | HBA: 8 | TPSA: 145.01 |
| #Bonds: 27 | #Rotatable Bonds: 2 | Shape Complexity: 0.6363636 |
| Stereocomplexity: 0.45454547 | Ligand Type: Small Molecule | |
Binding Affinity |
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| Database Name | Value |
| BindingDB | IC50 : 6600nM |